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Yu Takano, Orio Okuyama, Yasuteru Shigeta and Haruki Nakamura Density functional studies of the structural variety of the Cu2S2 core of the CuA site International Journal of Quantum Chemistry 112

Version of Record online: 8 JUN 2012 | DOI: 10.1002/qua.24214

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The effects of structural variations on the electronic structure of the Cu2S2 core of biological CuA site are analyzed using DFT calculations. The σu* oxidized state is find to be more robust to the structural change than the πu oxidized state. This result suggests that the reorganization energy between the oxidized and reduced states of the CuA site is very small, and that the structural variety of the core comes from the surrounding protein.

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